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Search term: MF = 'C_{19}H_{20}N_{4}O_{4}'
ChemSpider 2D Image | N-[4-(4-Acetyl-1-piperazinyl)phenyl]-4-nitrobenzamide | C19H20N4O4

N-[4-(4-Acetyl-1-piperazinyl)phenyl]-4-nitrobenzamide

  • Molecular FormulaC19H20N4O4
  • Average mass368.387 Da
  • Monoisotopic mass368.148468 Da
  • ChemSpider ID1014876

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-[4-(4-acetyl-1-piperazinyl)phenyl]-4-nitro- [ACD/Index Name]
N-[4-(4-Acetyl-1-piperazinyl)phenyl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Acetyl-1-piperazinyl)phenyl]-4-nitrobenzamide [ACD/IUPAC Name]
N-[4-(4-Acétyl-1-pipérazinyl)phényl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
335420-66-1 [RN]
AGN-PC-0K1YYT
Ambcb6193079
CHEMBL1520189
MLS001203618
MolPort-001-978-273
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432786 [DBID]
BAS 02243907 [DBID]
EU-0007681 [DBID]
ZINC00971851 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 551.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.6±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.71
    ACD/KOC (pH 5.5): 213.88
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.90
    ACD/KOC (pH 7.4): 217.10
    Polar Surface Area: 98 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 274.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-013  (Modified Grain method)
    Subcooled liquid VP: 2.37E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.72
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.113 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.605E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4822
   Biowin2 (Non-Linear Model)     :   0.1720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8523  (months      )
   Biowin4 (Primary Survey Model) :   3.3307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2579
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9117
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.16E-008 Pa (2.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.9 
       Octanol/air (Koa) model:  6.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7112 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3844
      Log Koc:  3.585 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.652 (BCF = 4.492)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+013  hours   (9.004E+011 days)
    Half-Life from Model Lake : 2.358E+014  hours   (9.823E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68e-006       2.09         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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